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CAS Number: 62682-11-5
SMILES : CC(C)(CCc1c(cc(c2c1OCC(C2(=O))c3c(cc(cc3)O)O)O)O)O
CHEM :
MOL FOR: C20 H22 O7
MOL WT : 374.39
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 576.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 248.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.14E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 4.19E-013 (Modified Grain method)
Subcooled liquid VP: 8.33E-013 mm Hg (25 deg C, Mod-Grain method)
: 1.11E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 129.8
log Kow used: 3.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 646.87 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.82E-025 atm-m3/mole (3.87E-020 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.192E-017 atm-m3/mole (1.207E-012 Pa-m3/mole)
VP: 3.14E-015 mm Hg (source: MPBPVP)
WS: 130 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.07 (KowWin est)
Log Kaw used: -22.806 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.876
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0967
Biowin2 (Non-Linear Model) : 0.9278
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1549 (months )
Biowin4 (Primary Survey Model) : 3.2307 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2732
Biowin6 (MITI Non-Linear Model): 0.0794
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2272
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.11E-010 Pa (8.33E-013 mm Hg)
Log Koa (Koawin est ): 25.876
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.7E+004
Octanol/air (Koa) model: 1.85E+013
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 234.5603 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.547 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4425 L/kg (MCI method)
Log Koc: 3.646 (MCI method)
Koc : 1351 L/kg (Kow method)
Log Koc: 3.131 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.106 (BCF = 12.78 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.1180 days (HL = 0.0007621 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.787 (BCF = 6.129)
Log BAF Arnot-Gobas method (upper trophic) = 0.787 (BAF = 6.129)
log Kow used: 3.07 (estimated)
Volatilization from Water:
Henry LC: 3.82E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.966E+021 hours (1.236E+020 days)
Half-Life from Model Lake : 3.235E+022 hours (1.348E+021 days)
Removal In Wastewater Treatment:
Total removal: 6.33 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.20 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.16e-012 1.09 1000
Water 8.45 1.44e+003 1000
Soil 88.8 2.88e+003 1000
Sediment 2.75 1.3e+004 0
Persistence Time: 2.93e+003 hr